(4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one

C7H12O4S — CID 118336573

IUPAC(4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one
SMILESCOC[C@H]1SC(OC)C(=O)[C@@H]1O
InChIInChI=1S/C7H12O4S/c1-10-3-4-5(8)6(9)7(11-2)12-4/h4-5,7-8H,3H2,1-2H3/t4-,5-,7?/m1/s1
InChIKeyINPMNNNWYNRHJM-YDQIFQPMSA-N
MW192.24 g/mol
LogP-0.35
Rot. Bonds3

About (4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one

(4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one (PubChem CID 118336573) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is (4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one.

Molecular Properties

Compound Name(4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one
PubChem CID118336573
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name(4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one
SMILESCOC[C@H]1SC(OC)C(=O)[C@@H]1O
InChIInChI=1S/C7H12O4S/c1-10-3-4-5(8)6(9)7(11-2)12-4/h4-5,7-8H,3H2,1-2H3/t4-,5-,7?/m1/s1
InChIKeyINPMNNNWYNRHJM-YDQIFQPMSA-N
XLogP-0.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one?
The IUPAC name of (4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one (CID 118336573) is (4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one.
What is the SMILES notation for (4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one?
The canonical SMILES for (4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one is COC[C@H]1SC(OC)C(=O)[C@@H]1O.
What is the InChIKey of (4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one?
The InChIKey is INPMNNNWYNRHJM-YDQIFQPMSA-N. The full InChI is InChI=1S/C7H12O4S/c1-10-3-4-5(8)6(9)7(11-2)12-4/h4-5,7-8H,3H2,1-2H3/t4-,5-,7?/m1/s1.
What are the key properties of (4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one?
(4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one has a molecular weight of 192.24 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-hydroxy-2-methoxy-5-(methoxymethyl)thiolan-3-one is sourced from PubChem (CID 118336573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).